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#$Date: 2021-09-06 12:05:06 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/85/7128527.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128527
loop_
_publ_author_name
'Wong, Anthony'
'Chakraborty, Arunavo'
'Bawari, Deependra'
'Wu, Guang'
'Dobrovetsky, Roman'
'Ménard, Gabriel'
_publ_section_title
;
 Facile proton-coupled electron transfer enabled by coordination-induced
 E-H bond weakening to boron.
;
_journal_issue                   56
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6903
_journal_page_last               6906
_journal_paper_doi               10.1039/d1cc02832d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C24 H13 F15 N5 V'
_chemical_formula_weight         707.33
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.184(4)
_cell_length_b                   13.184(4)
_cell_length_c                   25.133(10)
_cell_measurement_reflns_used    141
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      14.18
_cell_measurement_theta_min      2.41
_cell_volume                     3783(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.2479
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            2562
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_min         1.959
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.2272
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+0.6667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                619
_reflns_number_total             1533
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02832d2.cif
_cod_data_source_block           R-3-final_a
_cod_depositor_comments
'Adding full bibliography for 7128526--7128532.cif.'
_cod_original_cell_volume        3783(3)
_cod_database_code               7128527
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.6667 0.3333 0.52040(10) 0.0238(7) Uani 1 3 d S T P . .
F1 F 0.5174(3) 0.4490(3) 0.57353(17) 0.0326(12) Uani 1 1 d . . . . .
F5 F 0.3099(4) 0.0519(3) 0.52299(18) 0.0443(14) Uani 1 1 d . . . . .
F2 F 0.3672(4) 0.4033(4) 0.65316(17) 0.0485(14) Uani 1 1 d . . . . .
F4 F 0.1539(3) 0.0101(4) 0.6003(2) 0.0566(15) Uani 1 1 d . . . . .
F3 F 0.1815(4) 0.1836(4) 0.66758(18) 0.0530(15) Uani 1 1 d . . . . .
N2 N 0.6667 0.3333 0.4318(4) 0.018(3) Uani 1 3 d S T P . .
N3 N 0.5044(4) 0.2775(4) 0.5065(2) 0.0162(15) Uani 1 1 d . . . . .
N1 N 0.6667 0.3333 0.5860(4) 0.024(3) Uani 1 3 d S T P . .
H1 H 0.6667 0.3333 0.6238 0.029 Uiso 1 3 calc R U P . .
C8 C 0.4221(6) 0.2535(6) 0.5458(3) 0.020(2) Uani 1 1 d . . . . .
C1 C 0.5500(5) 0.3116(6) 0.4145(3) 0.024(2) Uani 1 1 d . . . . .
H1A H 0.5315 0.2759 0.3786 0.029 Uiso 1 1 calc R U . . .
H1B H 0.5494 0.3863 0.4130 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4305(6) 0.3384(6) 0.5804(3) 0.020(2) Uani 1 1 d . . . . .
C4 C 0.3538(7) 0.3157(7) 0.6213(3) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.4616(6) 0.2310(6) 0.4536(3) 0.023(2) Uani 1 1 d . . . . .
H2A H 0.3852 0.2262 0.4471 0.028 Uiso 1 1 calc R U . . .
H2B H 0.4509 0.1514 0.4502 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3237(6) 0.1423(7) 0.5538(3) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.2427(6) 0.1205(7) 0.5936(3) 0.032(2) Uani 1 1 d . . . . .
C5 C 0.2589(7) 0.2079(7) 0.6281(3) 0.031(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 V1 N3 100.5(2) . . ?
N1 V1 N3 100.5(2) . 2_655 ?
N3 V1 N3 116.73(12) . 2_655 ?
N1 V1 N3 100.5(2) . 3_665 ?
N3 V1 N3 116.73(12) . 3_665 ?
N3 V1 N3 116.73(12) 2_655 3_665 ?
N1 V1 N2 180.0 . . ?
N3 V1 N2 79.5(2) . . ?
N3 V1 N2 79.5(2) 2_655 . ?
N3 V1 N2 79.5(2) 3_665 . ?
C1 N2 C1 111.8(5) 2_655 3_665 ?
C1 N2 C1 111.8(5) 2_655 . ?
C1 N2 C1 111.8(5) 3_665 . ?
C1 N2 V1 107.0(5) 2_655 . ?
C1 N2 V1 107.0(5) 3_665 . ?
C1 N2 V1 107.0(5) . . ?
C8 N3 C2 117.5(5) . . ?
C8 N3 V1 123.8(5) . . ?
C2 N3 V1 116.9(4) . . ?
V1 N1 H1 180.0 . . ?
C3 C8 N3 122.0(7) . . ?
C3 C8 C7 114.5(7) . . ?
N3 C8 C7 123.4(7) . . ?
N2 C1 C2 108.1(6) . . ?
N2 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N2 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
F1 C3 C4 118.1(7) . . ?
F1 C3 C8 118.7(7) . . ?
C4 C3 C8 123.2(7) . . ?
F2 C4 C5 118.9(8) . . ?
F2 C4 C3 119.7(7) . . ?
C5 C4 C3 121.2(8) . . ?
N3 C2 C1 107.6(5) . . ?
N3 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
N3 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
F5 C7 C6 118.7(7) . . ?
F5 C7 C8 119.0(7) . . ?
C6 C7 C8 122.3(8) . . ?
F4 C6 C5 121.0(8) . . ?
F4 C6 C7 118.6(8) . . ?
C5 C6 C7 120.2(8) . . ?
F3 C5 C4 122.4(8) . . ?
F3 C5 C6 119.1(8) . . ?
C4 C5 C6 118.5(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 N1 1.648(10) . ?
V1 N3 1.915(5) . ?
V1 N3 1.915(5) 2_655 ?
V1 N3 1.915(5) 3_665 ?
V1 N2 2.228(10) . ?
F1 C3 1.342(7) . ?
F5 C7 1.354(8) . ?
F2 C4 1.342(7) . ?
F4 C6 1.346(7) . ?
F3 C5 1.343(8) . ?
N2 C1 1.482(6) 2_655 ?
N2 C1 1.482(6) 3_665 ?
N2 C1 1.482(6) . ?
N3 C8 1.382(8) . ?
N3 C2 1.454(8) . ?
N1 H1 0.9500 . ?
C8 C3 1.378(9) . ?
C8 C7 1.404(9) . ?
C1 C2 1.489(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 C4 1.367(9) . ?
C4 C5 1.355(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 C6 1.385(9) . ?
C6 C5 1.370(10) . ?
